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- 2 of 2 defined stereocentres
(1R,2R)-2-Iodocyclohexyl diphenylphosphinate
O=P(O[C@@H]1CCCC[C@H]1I)(c2ccccc2)c3ccccc3
InChI=1S/C18H20IO2P/c19-17-13-7-8-14-18(17)21-22(20,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14H2/t17-,18-/m1/s1
QSLSRRZUBPJVRT-QZTJIDSGSA-N
CSID:8916407, http://www.chemspider.com/Chemical-Structure.8916407.html (accessed 22:27, Jul 5, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.00 (Adapted Stein & Brown method) Melting Pt (deg C): 88.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.24E-008 (Modified Grain method) Subcooled liquid VP: 2.94E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1612 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4949 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.519E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -7.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.463 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8008 Biowin2 (Non-Linear Model) : 0.6351 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3013 (weeks-months) Biowin4 (Primary Survey Model) : 3.2426 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3699 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0830 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.92E-005 Pa (2.94E-007 mm Hg) Log Koa (Koawin est ): 12.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0765 Octanol/air (Koa) model: 0.713 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.734 Mackay model : 0.86 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.2293 E-12 cm3/molecule-sec Half-Life = 0.295 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.543 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.797 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2719 Log Koc: 3.434 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.010 (BCF = 1024) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 5.56E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.174E+006 hours (9.058E+004 days) Half-Life from Model Lake : 2.372E+007 hours (9.882E+005 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.013 7.08 1000 Water 9.18 900 1000 Soil 76.7 1.8e+003 1000 Sediment 14.1 8.1e+003 0 Persistence Time: 2.06e+003 hr
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